N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-9H-xanthene-9-carboxamide

C26H22N2O3S — CID 30705944

IUPACN-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-9H-xanthene-9-carboxamide
SMILESO=C(C1c2ccccc2Oc2ccccc21)N(C[C@H]1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C26H22N2O3S/c29-25(24-18-9-1-4-12-21(18)31-22-13-5-2-10-19(22)24)28(16-17-8-7-15-30-17)26-27-20-11-3-6-14-23(20)32-26/h1-6,9-14,17,24H,7-8,15-16H2/t17-/m1/s1
InChIKeyMYASEOQRSYIKAD-QGZVFWFLSA-N
MW442.54 g/mol
LogP5.75
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-9H-xanthene-9-carboxamide

N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-9H-xanthene-9-carboxamide (PubChem CID 30705944) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-9H-xanthene-9-carboxamide
PubChem CID30705944
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-9H-xanthene-9-carboxamide
SMILESO=C(C1c2ccccc2Oc2ccccc21)N(C[C@H]1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C26H22N2O3S/c29-25(24-18-9-1-4-12-21(18)31-22-13-5-2-10-19(22)24)28(16-17-8-7-15-30-17)26-27-20-11-3-6-14-23(20)32-26/h1-6,9-14,17,24H,7-8,15-16H2/t17-/m1/s1
InChIKeyMYASEOQRSYIKAD-QGZVFWFLSA-N
XLogP5.75
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 26115916
(3S)-N-(1,3-benzothiazol-2-yl)-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisochromene-3-carboxamide
CID 30845863
N-(1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8023198
N-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2522203
N-(1,3-benzothiazol-2-yl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 42589892
N-(1,3-benzothiazol-2-yl)-3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyridine-2-carboxamide
CID 26116057
N-(1,3-benzothiazol-2-yl)-6-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 31111341
N-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 35770350
N-(1,3-benzothiazol-2-yl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41319643
N-(1,3-benzothiazol-2-yl)-2-(2-chlorophenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4813469
N-(1,3-benzothiazol-2-yl)-4-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 47061565
N-(1,3-benzothiazol-2-yl)-5-bromo-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 35770337

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-9H-xanthene-9-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-9H-xanthene-9-carboxamide (CID 30705944) is N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-9H-xanthene-9-carboxamide is O=C(C1c2ccccc2Oc2ccccc21)N(C[C@H]1CCCO1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-9H-xanthene-9-carboxamide?
The InChIKey is MYASEOQRSYIKAD-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H22N2O3S/c29-25(24-18-9-1-4-12-21(18)31-22-13-5-2-10-19(22)24)28(16-17-8-7-15-30-17)26-27-20-11-3-6-14-23(20)32-26/h1-6,9-14,17,24H,7-8,15-16H2/t17-/m1/s1.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-9H-xanthene-9-carboxamide?
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-9H-xanthene-9-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 30705944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).